(4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C37H42N2O8 — CID 58461396

About (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461396) has the molecular formula C37H42N2O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461396
• Molecular Formula: C37H42N2O8
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.29
• IUPAC Name: (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)C5CC5)cc(-c5ccc(C(C)(C)C)cc5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C37H42N2O8/c1-36(2,3)21-11-8-17(9-12-21)22-14-19(10-13-25(40)18-6-7-18)30(41)27-23(22)15-20-16-24-29(39(4)5)32(43)28(35(38)46)34(45)37(24,47)33(44)26(20)31(27)42/h8-9,11-12,14,18,20,24,29,41-42,45,47H,6-7,10,13,15-16H2,1-5H3,(H2,38,46)/t20-,24-,29-,37-/m1/s1
• InChIKey: GWGUJJAPZRWZNI-ZTDYEYCASA-N
• XLogP: 3.84
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461396) is (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)C5CC5)cc(-c5ccc(C(C)(C)C)cc5)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GWGUJJAPZRWZNI-ZTDYEYCASA-N. The full InChI is InChI=1S/C37H42N2O8/c1-36(2,3)21-11-8-17(9-12-21)22-14-19(10-13-25(40)18-6-7-18)30(41)27-23(22)15-20-16-24-29(39(4)5)32(43)28(35(38)46)34(45)37(24,47)33(44)26(20)31(27)42/h8-9,11-12,14,18,20,24,29,41-42,45,47H,6-7,10,13,15-16H2,1-5H3,(H2,38,46)/t20-,24-,29-,37-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 642.75 g/mol, XLogP of 3.84, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aS)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).